Molecule FYI-1003309

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A

Molecule Summary:

ID: FYI-1003309
Names:
InChIKey: NVTQFXCWYXLLFT-UHFFFAOYSA-N
SMILES: COc1ccccc1c3nnc(c2cccc(OC)c2OC)o3

Received at FYIcenter.com on: 2023-05-31

Molecule ID: FYI-1003309 Edit

Molecule Structure InChIKey: NVTQFXCWYXLLFT-UHFFFAOYSA-N

Molecule Structure SMILES String: COc1ccccc1c3nnc(c2cccc(OC)c2OC)o3

Download SDF Download SVG Structure in 2D SDF:

FYI-1003309
FYIcenter.com

 23 25  0  0  0  0  0  0  0  0999 V2000
    5.8273    3.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2599    4.8757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1273    5.6986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9946    4.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4273    3.5441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6631    5.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6502    2.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3720    6.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0405    7.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911    4.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6227    4.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0807    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9036    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2959    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8652    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0424    2.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6118    3.8368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2576    1.5718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4124    7.6143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7439    7.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0041    3.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0806    0.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
  1  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  6 12  1  0  0  0  0
  6  8  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  7 17  1  0  0  0  0
  7 13  2  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003309-3D
FYIcenter.com

 39 41  0     0  0  0  0  0  0999 V2000
    0.5678   -0.6440    0.0743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7615    1.7236    0.2699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2378    0.6381   -0.2717 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8141    1.8690    0.0935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1344    1.1461    1.2176 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2471    1.1770    1.1819 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7874   -0.4681    0.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8929    0.3713    0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4869    0.0668    0.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9299   -0.3658    0.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6132    0.1140    0.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1493   -0.1695   -0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9383   -1.8481    0.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9872    0.5229   -0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3002   -1.5495   -0.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1947   -2.3889   -0.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1363   -1.7377    0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2509    0.0397   -0.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4000   -2.2209   -0.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4573   -1.3321   -0.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4698    2.4606   -0.9146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4843    0.0033   -0.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4335    2.5921   -1.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0972   -2.5285    0.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2440   -2.0401   -0.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3116   -3.4638   -0.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3333   -2.4548    0.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0798    0.7256   -0.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5615   -3.2891   -0.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4413   -1.7084   -0.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3420    3.5114   -0.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5444    2.1073   -1.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2979    2.3844   -1.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2379    0.7940   -0.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4670   -0.5143   -1.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7957   -0.6526    0.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2813    3.6382   -0.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4990    2.2030   -1.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2268    2.5438   -1.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2  8  1  0  0  0  0
  2 21  1  0  0  0  0
  3 12  1  0  0  0  0
  3 22  1  0  0  0  0
  4 14  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6 11  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 17  2  0  0  0  0
 12 15  2  0  0  0  0
 13 16  2  0  0  0  0
 13 24  1  0  0  0  0
 14 18  2  0  0  0  0
 15 16  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 19  1  0  0  0  0
 17 27  1  0  0  0  0
 18 20  1  0  0  0  0
 18 28  1  0  0  0  0
 19 20  2  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
M  END
$$$$

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2023-06-19, 2329👍, 0💬